return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H2N4 (sym-tetrazine)

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3136 126 Ag 3010  
2 Ag 1346 -69 Ag 1415  
3 Ag 976 -33 Ag 1009  
4 Ag 723 -13 Ag 736  
5 Au 262 -73 Au 335  
6 B1u 3134 48 B1u 3086  
7 B1u 1163 -41 B1u 1204  
8 B1u 1013 -80 B1u 1093  
9 B2g 957 -37 B2g 994  
10 B2g 794 -7 B2g 801  
11 B2u 1376 -72 B2u 1448  
12 B2u 1090 -14 B2u 1104  
13 B2u 912 29 B2u 883  
14 B3g 1428 -97 B3g 1525  
15 B3g 1267 -23 B3g 1290  
16 B3g 615 -25 B3g 640  
17 B3u 901 -28 B3u 929  
18 B3u 89i -343 B3u 254  
The calculated vibrational frequencies were scaled by 0.9797

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.